Molecule card · MolClass #21739

3333

3333: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 21739
InChIKey: LIYGVYZZXXGPIG-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NOCCNC(=O)Cc1c(F)c(ccc1Cl)NCC2(CC2)c3ccccn3
Standard InChI: InChI=1S/C20H24ClFN6O2/c21-14-4-5-15(27-12-20(6-7-20)16-3-1-2-8-25-16)18(22)13(14)11-17(29)26-9-10-30-28-19(23)24/h1-5,8,27H,6-7,9-12H2,(H,26,29)(H4,23,24,28)
Stored Murcko scaffold: n1ccccc1C2(CNc3ccccc3)CC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.896 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.397; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3333